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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploring the nexus of many-body theories through neural network techniques: the tangent model

Abstract In this paper, we present a physically informed neural network (NN) representation of the effective interactions associated with coupled-cluster downfolding models to describe chemical systems and processes. The NN representation not only allows us to evaluate the effective interactions efficiently for various geometrical configurations of chemical systems corresponding to various levels of complexity of the underlying wave functions, but also reveals that the bare and effective interactions are related by a tangent function of some latent variables. We refer to this characterization of the effective interaction as a tangent model. We discuss the connection between this tangent model for the effective interaction with the previously developed theoretical analysis that examines the difference between the bare and effective Hamiltonians in the corresponding active spaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( II ) ions

Pyrite, one of the most important minerals to catalyze redox reactions in nature and a bulk low-spin Fe mineral, needs to provide high-spin Fe on surfaces to moderate spin-forbidden transitions. In this work, the spin state of pyrite is investigated using density functional theory (DFT) calculations on cluster and periodic models. The energies of clusters Fe x S 2 x (where x = 4, 8, 16, and 32) were calculated as a function of total spin and different up/down spin configurations. The undercoordinated Fe on surfaces, edges, and corners were found to provide intermediate and high-spin Fe necessary for catalysis. Generally, the lower the crystal field splitting energy (CFSE), Δ, for a particular Fe atom, the higher is the spin density. Pyrite bulk (3D) and surfaces (2D) (+ water to mimic aqueous systems) were examined. The calculated bulk band gap (0.95 eV) is in excellent agreement with previous reports. For the surface, a conducting state is predicted. The calculated CFSE for bulk Fe( II ) in pyrite (~2.2 eV) agrees with previous CFT results; due to surface states, this CFSE decreases to ~1 eV on terraces. This study highlights the importance of accurately describing the spin state of pyrite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

WIYN Open Cluster Study. LXVI. Spectroscopic binary orbits in the young open cluster M35 (NGC 2168)

The young (150 Myr) open cluster M35 (NGC 2168) has been one of the core clusters of the WIYN Open Cluster Study since 1997. Over these 17 years we have obtained approximately 8000 radial-velocity (RV) measurements of stars in the M35 field, which we provide here. Our target sample consists of 1355 photometrically selected stars in the field of M35 within the main sequence and binary sequence of the cluster and within 13⩽V⩽16.5 and (B−V)⩾0.6. Using our RV measurements we cleanly separate likely cluster members from field stars. We calculate RV membership probabilities for over 1200 stars in our sample. 418 are probable cluster members, of which 64 are velocity-variable (binary) systems. Here we present 52 orbital solutions for binary members of M35. This sample defines the hard binary population of M35 that dynamically powers the cluster. We also present XMM-Newton X-ray detections within the cluster. We use our large binary sample to search for interacting binaries among the X-ray sources, investigate M35's period–eccentricity distribution, and determine binary frequency. We find a circularization period of 9.9 ± 1.2 days and a binary frequency of 24% ± 3% for main-sequence binaries with P<10{sup 4} days. Determining these properties in a young cluster like M35 is key to defining the initial conditions used in models of cluster dynamical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Structure and formation of cD galaxies: NGC 6166 in Abell 2199

Hobby–Eberly Telescope (HET) spectroscopy is used to measure the velocity dispersion profile of the nearest prototypical cD galaxy, NGC 6166 in the cluster Abell 2199. We also present composite surface photometry from many telescopes. We confirm the defining feature of a cD galaxy; i.e., (we suggest), a halo of stars that fills the cluster center and that is controlled dynamically by cluster gravity, not by the central galaxy. Our HET spectroscopy shows that the velocity dispersion of NGC 6166 rises from σ≃300 km s{sup −1} in the inner r∼10′′ to σ=865±58 km s{sup −1} at r ∼ 100″ in the cD halo. This extends published observations of an outward σ increase and shows for the first time that σ rises all the way to the cluster velocity dispersion of 819 ± 32 km s{sup −1}. We also observe that the main body of NGC 6166 moves at +206 ± 39 km s{sup −1} with respect to the cluster mean velocity, but the velocity of the inner cD halo is ∼70 km s{sup −1} closer to the cluster velocity. These results support our picture that cD halos consist of stars that were stripped from individual cluster galaxies by fast tidal encounters. However, our photometry does not confirm the widespread view that cD halos are identifiable as an extra, low-surface-brightness component that is photometrically distinct from the inner, steep-Sérsic-function main body of an otherwise-normal giant elliptical galaxy. Instead, all of the brightness profile of NGC 6166 outside its core is described to ±0.037 V mag arcsec{sup −2} by a single Sérsic function with index n≃8.3. The cD halo is not recognizable from photometry alone. This blurs the distinction between cluster-dominated cD halos and the similarly-large-Sérsic-index halos of giant, core-boxy-nonrotating ellipticals. These halos are believed to be accreted onto compact, high-redshift progenitors (“red nuggets”) by large numbers of minor mergers. They belong dynamically to their central galaxies. Still, cDs and core-boxy-nonrotating Es may be more similar than we think: both may have outer halos made largely via minor mergers and the accumulation of tidal debris. We construct a main-body+cD-halo decomposition that fits both the brightness and dispersion profiles. To fit σ(r), we need to force the component Sérsic indices to be smaller than a minimum-χ{sup 2} photometric decomposition would suggest. The main body has M{sub V}≃−22.8≃30% of the total galaxy light. The cD halo has M{sub V}≃−23.7, ∼1/2 mag brighter than the brightest galaxy in the Virgo cluster. A mass model based on published cluster dynamics and X-ray observations fits our observations if the tangential dispersion is larger than the radial dispersion at r≃20′′ –60′′. The cD halo is as enhanced in α element abundances as the main body of NGC 6166. Quenching of star formation in ≲1 Gyr suggests that the center of Abell 2199 has been special for a long time during which dynamical evolution has liberated a large mass of now-intracluster stars.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2015

Inflation of Unreefed and Reefed Extraction Parachutes

Data from the Orion and several other test programs have been used to reconstruct inflation parameters for 28 ft Do extraction parachutes as well as the parent aircraft pitch response during extraction. The inflation force generated by extraction parachutes is recorded directly during tow tests but is usually inferred from the payload accelerometer during Low Velocity Airdrop Delivery (LVAD) flight test extractions. Inflation parameters are dependent on the type of parent aircraft, number of canopies, and standard vs. high altitude extraction conditions. For standard altitudes, single canopy inflations are modeled as infinite mass, but the non-symmetric inflations in a cluster are modeled as finite mass. High altitude extractions have necessitated reefing the extraction parachutes, which are best modeled as infinite mass for those conditions. Distributions of aircraft pitch profiles and inflation parameters have been generated for use in Monte Carlo simulations of payload extractions.

Ray, Eric S.↗
DOE OSTI2019

Scalable Bayesian Nonparametric Clustering and Classification

We develop a scalable multi-step Monte Carlo algorithm for inference under a large class of nonparametric Bayesian models for clustering and classification. Each step is “embarrassingly parallel” and can be implemented using the same Markov chain Monte Carlo sampler. The simplicity and generality of our approach makes inference for a wide range of Bayesian nonparametric mixture models applicable to large datasets. Specifically, we apply the approach to inference under a product partition model with regression on covariates. We show results for inference with two motivating data sets: a large set of electronic health records (EHR) and a bank telemarketing dataset. We find interesting clusters and competitive classification performance relative to other widely used competing classifiers. Supplementary materials for this article are available online.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

DESI Emission-line Galaxies: Clustering Dependence on Stellar Mass and [O II] Luminosity

We measure the projected two-point correlation functions of emission-line galaxies (ELGs) from the Dark Energy Spectroscopic Instrument One-Percent Survey and model their dependence on stellar mass and [O II] luminosity. We select ∼180,000 ELGs with redshifts of 0.8 < z < 1.6, and define 27 samples according to cuts in redshift and both galaxy properties. Following a framework that describes the conditional [O II] luminosity–stellar mass distribution as a function of halo mass, we simultaneously model the clustering measurements of all samples at fixed redshift. Based on the modeling result, most ELGs in our samples are classified as central galaxies, residing in halos of a narrow mass range with a typical median of ∼10 12.2−12.4 h −1 M ⊙ . We observe a weak dependence of clustering amplitude on stellar mass, which is reflected in the model constraints and is likely a consequence of the 0.5 dex measurement uncertainty in the stellar mass estimates. The model shows a trend between galaxy bias and [O II] luminosity at high redshift (1.2 < z < 1.6) that is otherwise absent at lower redshifts.

Cosmology↗
DOE OSTI2017

Dynamical Formation of Low-mass Merging Black Hole Binaries like GW151226

Using numerical models for star clusters spanning a wide range in ages and metallicities (Z) we study the masses of binary black holes (BBHs) produced dynamically and merging in the local universe ( z ≲ 0.2). After taking into account cosmological constraints on star formation rate and metallicity evolution, which realistically relate merger delay times obtained from models with merger redshifts, we show here for the first time that while old, metal-poor globular clusters can naturally produce merging BBHs with heavier components, as observed in GW150914, lower-mass BBHs like GW151226 are easily formed dynamically in younger, higher-metallicity clusters. More specifically, we show that the mass of GW151226 is well within 1 σ of the mass distribution obtained from our models for clusters with Z/Z{sub ⊙} ≳ 0.5. Indeed, dynamical formation of a system like GW151226 likely requires a cluster that is younger and has a higher metallicity than typical Galactic globular clusters. The LVT151012 system, if real, could have been created in any cluster with Z/Z{sub ⊙} ≲ 0.25. On the other hand, GW150914 is more massive (beyond 1 σ ) than typical BBHs from even the lowest-metallicity (Z/Z{sub ⊙} = 0.005) clusters we consider, but is within 2 σ of the intrinsic mass distribution from our cluster models with Z/Z{sub ⊙} ≲ 0.05; of course, detection biases also push the observed distributions toward higher masses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Modeling of fission gas diffusion and release for Gd 2 O 3 doped UO 2

Uranium dioxide (UO 2 ) is the primary nuclear fuel in light water reactors, and its excess neutronic reactivity can be controlled by adding burnable absorbers, such as Gd 2 O 3 . This burnable absorber has a large neutron absorption cross-section, lowering the high reactivity of the reactor's initial fuel load. However, there needs to be more understanding of how added Gd 2 O 3 influences the properties of UO 2 under irradiation. To understand the behavior of defects and fission gas in the UO 2 /Gd 2 O 3 system under irradiation, we use cluster dynamics modeling supported by density functional theory calculations. First, we calculate the formation energies of Gd point and cluster defects, and evaluate the temperature-dependent defect concentrations using the defect formation energies and entropies. We show that Gd is soluble in UO 2 , introducing a negative charge in the system. Using this information, we adapted the cluster dynamics code Centipede to model the influence of Gd on U self-diffusion and Xe diffusion in UO 2 with 10 wt% Gd 2 O 3 . Also, we analyzed the Xe diffusion as a function of Gd 2 O 3 concentration, showing that the Xe diffusivity is decreased, which means that the athermal diffusivity due to electronic stopping persists at higher temperatures. In conclusion, the decrease in Xe diffusion means that more Xe stays in the matrix, decreasing the Xe release, and lowering its influence of fission gas release on the thermomechanical properties of UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

The effect of hydrogen-bonding on flavin’s infrared absorption spectrum

Cluster and continuum solvation computational models are employed to model the effect of hydrogen bonding interactions on the vibrational modes of lumiflavin. Calculated spectra were compared to experimental Fourier-transform infrared (FTIR) spectra in the diagnostic 1450–1800 cm –1 range, where intense V C=C , V C=N , V C 2 =O , and V C 4 =O stretching modes of flavin’s isoalloxazine ring are found. Local mode analysis is used to describe the strength of hydrogen-bonding in cluster models. The computations indicate that V C=C and V C=N mode frequencies are relatively insensitive to intermolecular interactions while the V C 2 =O and V C 4 =O modes are sensitive to direct (and also indirect for V C 2 =O ) hydrogen-bonding interactions. Although flavin is neutral, basis sets without the diffuse functions provide incorrect relative frequencies and intensities. The 6-31+G* basis set is found to be adequate for this system, and there is limited benefit to considering larger basis sets. Calculated vibrational mode frequencies agree with experimentally determined frequencies in solution when cluster models with multiple water molecules are used. Accurate simulation of relative FTIR band intensities, on the other hand, requires a continuum (or possibly quantum mechanical/molecular mechanical) model that accounts for long-range electrostatic effects. Lastly, an experimental peak at ca. 1624 cm –1 that is typically assigned to the V C 2 =O vibrational stretching mode has a complicated shape that suggests multiple underlying contributions. Our calculations show that this band has contributions from both the C 6 –C 7 and C 2 = O stretching vibrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The DESI one-per cent survey: exploring the halo occupation distribution of luminous red galaxies and quasi-stellar objects with AbacusSummit

ABSTRACT We present the first comprehensive halo occupation distribution (HOD) analysis of the Dark Energy Spectroscopic Instrument (DESI) One-Percent Survey luminous red galaxy (LRG) and Quasi Stellar Object (QSO) samples. We constrain the HOD of each sample and test possible HOD extensions by fitting the redshift-space galaxy 2-point correlation functions in 0.15 < r < 32 h−1 Mpc in a set of fiducial redshift bins. We use AbacusSummit cubic boxes at Planck 2018 cosmology as model templates and forward model galaxy clustering with the AbacusHOD package. We achieve good fits with a standard HOD model with velocity bias, and we find no evidence for galaxy assembly bias or satellite profile modulation at the current level of statistical uncertainty. For LRGs in 0.4 < z < 0.6, we infer a satellite fraction of $f_\mathrm{sat} = 11\pm 1~{y{\ \mathrm{per\,cent}}}$, a mean halo mass of $\log _{10}\overline{M}_h/M_\odot =13.40^{+0.02}_{-0.02}$, and a linear bias of $b_\mathrm{lin} = 1.93_{-0.04}^{+0.06}$. For LRGs in 0.6 < z < 0.8, we find $f_\mathrm{sat}=14\pm 1~{{\ \mathrm{per\,cent}}}$, $\log _{10}\overline{M}_h/M_\odot =13.24^{+0.02}_{-0.02}$, and $b_\mathrm{lin}=2.08_{-0.03}^{+0.03}$. For QSOs, we infer $f_\mathrm{sat}=3^{+8}_{-2}\mathrm{per\,cent}$, $\log _{10}\overline{M}_h/M_\odot = 12.65^{+0.09}_{-0.04}$, and $b_\mathrm{lin} = 2.63_{-0.26}^{+0.37}$ in redshift range 0.8 < z < 2.1. Using these fits, we generate a large suite of high fidelity galaxy mocks, forming the basis of systematic tests for DESI Y1 cosmological analyses. We also study the redshift-evolution of the DESI LRG sample from z = 0.4 up to z = 1.1, revealling significant and interesting trends in mean halo mass, linear bias, and satellite fraction.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1997

Numerical Flow Visualization in Basic- and Hyper-Cluster Spheres

Packed spherical particle beds have wide applications throughout the process industry and are usually analyzed using an appropriate combination of laminar and turbulent flows with empirically derived coefficients of which the Ergun (1952) relation is probably the best known. The 3-D complexity of the void distribution within the beds has precluded detailed studies of sphere clusters. Numerical modeling and flow vector visualization for the basic tetra- and hexa-sphere clusters and two hyper-sphere clusters are presented at two Reynolds numbers, 400 and 1200. Cutting planes are used to enable visualization of the complex flows generated within the sphere clusters and are discussed herein. The boundary conditions and flow fields for the simple clusters are also compared to the hyper-clusters with larger variations found for hexa-clusters.

Hendricks, R. C.↗
DOE OSTI2024

Studying strangeness and baryon production mechanisms through angular correlations between charged Ξ baryons and identified hadrons in pp collisions at $\sqrt{s}$ = 13 TeV

The angular correlations between charged Ξ baryons and associated identified hadrons (pions, kaons, protons, Λ baryons, and Ξ baryons) are measured in pp collisions at $\sqrt{s}$ = 13 TeV with the ALICE detector to give insight into the particle production mechanisms and balancing of quantum numbers on the microscopic level. In particular, the distribution of strangeness is investigated in the correlations between the doubly-strange Ξ baryon and mesons and baryons that contain a single strange quark, K and Λ. As a reference, the results are compared to Ξπ and Ξp correlations, where the associated mesons and baryons do not contain a strange valence quark. These measurements are expected to be sensitive to whether strangeness is produced through string breaking or in a thermal production scenario. Furthermore, the multiplicity dependence of the correlation functions is measured to look for the turn-on of additional particle production mechanisms with event activity. The results are compared to predictions from the string-breaking model P YTHIA 8, including tunes with baryon junctions and rope hadronisation enabled, the cluster hadronisation model H ERWIG 7, and the core-corona model E POS-LHC . While some aspects of the experimental data are described quantitatively or qualitatively by the Monte Carlo models, no model can match all features of the data. These results provide stringent constraints on the strangeness and baryon number production mechanisms in pp collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1999

Multi-Parent Clustering Algorithms from Stochastic Grammar Data Models

We introduce a statistical data model and an associated optimization-based clustering algorithm which allows data vectors to belong to zero, one or several "parent" clusters. For each data vector the algorithm makes a discrete decision among these alternatives. Thus, a recursive version of this algorithm would place data clusters in a Directed Acyclic Graph rather than a tree. We test the algorithm with synthetic data generated according to the statistical data model. We also illustrate the algorithm using real data from large-scale gene expression assays.

Mjoisness, Eric↗
DOE OSTI2018

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces

We present a comparison between a continuum-scale drift-diffusion-reaction cluster dynamics prediction of helium retention in low-energy helium plasma exposed tungsten and experimental measurements, in a temperature regime that did not produce tungsten fuzz. Our cluster dynamics model, Xolotl, has been successfully benchmarked to high helium implantation flux MD simulations at relatively low implanted fluence. In this article, we also describe the extension of the Xolotl DDR model to incorporate the effect of bubble bursting, which is observed in very high rate MD simulations, as well as MD simulations at longer times than simulated in our prior benchmarking comparison. The bursting model parameters have been tuned by comparing to MD simulations at a flux of 5.0 × 10 27 m –2 s –1 , and also compared to lower implanted fluence simulations performed at ~4.0 × 10 25 m –2 s –1 . This article then reports on the consistency of the Xolotl predictions with respect to the size of the simulated cluster phase space (i.e. the maximum cluster size), initial vacancy concentration, and bubble growth trajectory (maximum number of helium atoms per vacancy). Finally, our simulation results are compared to helium plasma experiments that did not produce fuzz. While the Xolotl predictions including bubble bursting are in quantitative agreement with high-flux MD simulations, the initial comparison to plasma exposure experiments at a flux on the order of 10 21 m –2 s –1 disagree by more than an order of magnitude, and in fact cannot reproduce the trends in helium retention with varying exposure temperature. Modifying the initial vacancy concentrations and helium cluster diffusion behavior in Xolotl leads to a reasonable agreement with the experimental observations, although the underlying physical explanation for these modifications remains unclear. The predicted helium content at experimentally relevant fluxes has been shown to be relatively insensitive to the parameters used in the bubble bursting model implemented in Xolotl, although these parameters have a larger influence at higher flux. As a result, more systematic comparisons between the modeling predictions with both experiments and MD simulation results is expected to improve the bubble bursting model in Xolotl in the future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗